Electron states on the (111) surface of copper

A calculation of electronic states at the (111)-surface of Cu in the energy region around E_F is presented. The calculation is based on the empirical pseudopotential method. A proper position of an abrupt potential barrier ensures overall charge neutrality. A surface state is found at 0.13 eV below E_F, being localized midway between atomic layers. The effective mass of the associate bands is 0.39m_e. Our results are in good agreement with directional photoemission data.     

Vibrational states of a cobalt dimer on the (111) and (001) copper surfaces

The results of calculations of the total (lateral and vertical) relaxation of the (001) and (111) copper surfaces in the presence of a small cluster of cobalt adatoms, local vibrational density of states and polarizations of these states are presented. The calculations were performed using the atomic interaction potentials in a tight binding approximation. An analysis of the results obtained showed that the presence of a cobalt dimer gives rise to modification of the vibrational states of the copper surface and generation of new modes localized both on the adatoms of the cluster and the surface atoms of the substrate. The revealed anisotropy of surface relaxation along [001] results in deformation of atomic bonding and splitting of the vibrational modes of the dimer. The lifetimes of the vibrational states of the dimer are found to be nearly equal for both surfaces under study, with a frequency shift being however observed. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp.73–78, December, 2008.     

Surface vibrations on face centered cubic metal surfaces: the (111) surfaces

We have studied the dynamics of atom motion at face centered metal (111) surfaces. The interactions between atoms are modelled with central forces and angle bending forces. Results for frequencies and polarizations of surface modes are presented for the following metals: Ag, Al, Au, Cu, Ni, Pd and Pt. In addition, the results obtained for phonon spectral densities are presented for nickel.     

Surface and interface states of (111) faces of semiconductors

The surface and interface states of the (111) and (1?1?1?) faces of Ge and GaAs have been studied self-consistently within the tight binding approach. The surface and interface states occupation and energy levels are determined. The results obtained for the surface are compared with available experimental evidence. Those obtained for the interfaces suggest that some relaxation must occur at the interfaces between Ge and GaAs.     

Surface states on Si (111) 2 × 1 detected by external reflectivity

Optical transitions between electronic surface states on Si (111) 2 × 1 are detected by the change of external normal reflectivity upon oxidation. The method yields results equivalent to those obtained previously by multiple internal reflection. Its spectral range, however, can be extended to energies higher than the gap.     

Surface photovoltage spectroscopy of electronic surface states on cleaved germanium(111) surfaces

Surface photovoltage (SPV) measurements on UHV cleaved Ge(111) surfaces at 100 K are reported for photon energies 0.4 < ?ω < 1 eV. The SPV spectra are sensitive to surface treatment. Upon annealing to temperatures above 200°C, which is accompanied by a reconstruction change from the (2 × 1) to an (8) superstructure, the SPV spectrum shows 2 shoulders below band gap energy with threshold energies near 0.4 and 0.45 eV. These structures are interpreted in terms of electronic transitions from the valence band into empty surface state levels which are related to the (8) superstructure. Adsorbed oxygen and water vapor both cause new similar transitions from the valence band into empty surface states at 0.08 eV below the bottom of the conduction band.     

Surface states calculation for the (100), (110) and (111) faces of Si

Using essentially the Heine and Jones model of the band structure for diamond-type semiconductors and a 3-dimensional surface state secular equation, we have calculated the bands of surface states for the (100), (110) and (111) orientations of the surface plane of ideal Si. Our bands for the (110) surface are very similar to those obtained by Jones. Based on these bands of surface states, we can explain reasonably both optical and electrical measurements on the (111) surface.     

Surface states at the clean surfaces of cleaved Si(111) and GaAs(110)

A combination of ellipsometric data on the electronic transitions from occupied to unoccupied surface states and published photoemission data on the energy distribution of the occupied surface states has been used to construct models of the surface states densities at the cleaved Si (111) and GaAs (110) surfaces.     

Surface structures formed upon oxidation of the (311) face of copper

The oxidation of the copper (311) surface at temperatures from 25 to 900° C, and at oxygen pressures from 1 atm to 10⁻⁴ torr has been investigated by reflection high energy electron diffraction (RHEED). At room temperature, a poorly organized three-demensional epitaxial layer of Cu²O initially covers the surface, but it disappears when heated in vacuum to 200 °C. Between 300 and 600 °C, two symmetry-equivalent versions of a (4 × 1) two-dimensional surface structure form. Above 500 °C, this structure transforms into another having a hexagonal primitive cell with one axis coinciding with the Cu [011&#x0304;] direction and an axial length of 5.212 Å. This is the same cell which has been observed previously with oxidation of copper (100), (111), and (110) faces above 600 °C. Upon oxidation above 600 °C, the surface decomposes into (111) and (100) facets having the copper [010&#x0304;] direction in common.     

Surface states of cobalt nanoislands on Cu111

The electronic structure of thin Co nanoislands on Cu(111) has been investigated below and above the Fermi level (E(F)) by scanning tunneling spectroscopy at low temperature. Two surface related electronic states are found: a strong localized peak 0.31 eV below E(F) and a mainly unoccupied dispersive state, giving rise to quantum interference patterns of standing electron waves on the Co surface. Ab initio calculations reveal that the electronic states are spin polarized, originating from d3(z(2)-r(2))-minority and sp-majority bands, respectively.     

Surface phonons on Pb(111)

We present an ab initio study of the lattice dynamics of the Pb(111) surface. The calculations were carried out within the density-functional theory using a linear response approach in the mixed-basis pseudopotential representation. We observe a rich spectrum of surface localized modes, and make a detailed assignment to measured modes in a recent helium-atom scattering experiment. We find that the inclusion of spin–orbit coupling considerably softens the phonon spectrum of the surface, thereby improving the agreement with experiment significantly.     

Surface states in Si(111)2×1 and Ge(111)2×1 by optical reflectivity

Surface states in Si(111)2×1 and Ge(111)2×1 are detected by the method of the change of external reflectivity, both at energies below and above the gap. Optical transitions at 2.6 eV in Si and at 1.8 eV and 3.1 eV in Ge, as well as the already known transitions below the gap are observed.     

Surface densities of states for normal photoemission from Mo(110) and W(111)

Tight-binding calculations of one-dimensional densities of states on Mo(110) and W(111) are presented. As reported earlier for W(001), hybridization gaps contain localized surface states or resonances, and band-edge singularities are modified near the surface. Prominent structures in directional photoemission spectra are discussed in the light of our results, and further experiments using polarized light are suggested to test our assignments.     

Vibrational states of the hydrogen isotopes on Pd(111)

The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak isotopic dependence of the parallel vibrational transition, and the narrow bandwidths of these states, which imply that atomic hydrogen is localized on a particular surface site on time scales of 100 ps or more. Experiments to resolve ambiguities concerning the present system are suggested.     

Surface states on GaAs(110)

The electronic structure of the (110) surface of GaAs is recalculated using the relaxation geometry recently obtained from analyzing elastic low-energy electron diffraction intensity data and a self-consistent ab initio pseudopotential approach. Better agreement is found for the occupied surface states compared with photoemission data, giving support for the new structural model. The influence of convergence of the plane-wave expansion and relativistic effects on the surface states is also examined.     

Stabilisation of alkali-adsorbate-induced states on Cu(111) surfaces

The Li and Cs alkali-adsorbate-induced states on a model Cu(111) surface are studied theoretically using the coupled angular mode and the wave packet propagation methods. Their energy position and their decay rate via one-electron transfer into the metal are calculated. An unoccupied alkali-induced state is found with a rather long lifetime, much longer than those found in the case of free-electron metal surfaces. This is attributed to the combined effect of the hybridisation of the alkali levels and of the Cu(111) projected band gap along the normal to the surface that blocks the electron transfer between the adsorbate and the metal. This qualitatively explains the experimental finding of a long-lived state by Bauer et al. [Phys. Rev. B 55 (1997) 10 040] and Ogawa et al. [Phys. Rev. Lett. 82 (1999) 1931].